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Citation: Gao Tao, Wang Hong-Yan, Huang Zheng, Zhu Zheng-He, Sun Ying, Wang Xiao-Lin, Fu Yi-Bei. Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule[J]. Acta Physico-Chimica Sinica, ;1999, 15(12): 1082-1087. doi: 10.3866/PKU.WHXB19991206 shu

Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule

1.
Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065

Received Date: 17 March 1999
Available Online: 15 December 1999

The ground electronic state X 5Σ + g and the reasonable dissociation limits of the PuO2 molecule are derived based on the Atomic and Molecular Reactive Statics. In the MP2 (The HF calculation followed by a second-order Moller-Plesset correlation) level, using the RECP(relativistic effective core potential) for Pu atom and 6 311G* basis for O atom , the present work has optimized the equilibrium geometry for the linear O-Pu-O( D ∞h ), ground state X 5Σg + of PuO2, whose equilibrium nuclear distance and dissociation energy are 0.180 04nm and 12.551 eV respectively. And the metastable structure Pu-O-O( C ∞v )is found for the first time, which is 6.79 eV higher than the stable structure. The analytical potential energy function for the ground state X 5Σg + of PuO 2 has also been derived using many body expansion method, the potential energy function is successfully used for describing the equilibrium geometry of PuO 2 and PuOO, which is adequately accurate in the whole region for the dynamical research.
- PuO2,
- Ground sttes,
- Relativistic effective core potential(RECP),
- Potential energy function
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Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO2 Molecule

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通讯作者: 陈斌, bchen63@163.com

Many-body Expanded Analytical Potential Energy Function for the Ground State of PuO₂ Molecule